GENERAL INFO

Title: 000074021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42842
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 10 Cl 1 N 1 O 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -938.264169298 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.1314 0.6864 -0.4023 8.1702

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5831 -77.3262 -80.4002 -7.0178 -0.0510 0.7440

JOB |

Energies

Energy Value Units
SCF Done: -938.264191779 Eh
Zero-point correction 0.169784 Eh
Thermal correction to Energy 0.181929 Eh
Thermal correction to Enthalpy 0.182874 Eh
Thermal correction to Gibbs Free Energy 0.130997 Eh
Sum of electronic and zero-point Energies -938.094408 Eh
Sum of electronic and thermal Energies -938.082262 Eh
Sum of electronic and thermal Enthalpies -938.081318 Eh
Sum of electronic and thermal Free Energies -938.133195 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.0354 1.4767 0.0060 8.1699

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8600 -79.3092 -80.4299 -8.5111 0.0130 -0.0291

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